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Chemical ID: 5914526
Chemical ID:
5914526
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(3-ethoxypropyl)cyclopropanecarboxamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CC3
InChi [?]:
InChI=1/C23H30N2O3S/c1-2-28-14-7-13-24(23(27)20-11-12-20)18-22(26)25(17-21-10-6-15-29-21)16-19-8-4-3-5-9-19/h3-6,8-10,15,20H,2,7,11-14,16-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,22,5,14,18,21,28,29,6,4,23,12,19,8,13,27,20,9,25,7,11,10,26,3,24/E:(4,5)(8,9)(11,12)/rA:29nCCOCCCNCCONCCCCCCCCCCCCSCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;d25;s25;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6221 |
Area: | 673.527 |
Solvation: | -5.2161 |
Coulombic: | -42.2179 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 414.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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